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CHEMBRIDGE-ZINC00203292

 MMsINC code: MMs00595373
Type: Neutral
Formula: C19H26N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C19H25N5/c1-14-12-15(2)22-19(21-14)23-18(20)24-10-8-17(9-11-24)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H2,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-52.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -4.40148  SlogP: 1.57511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435375  Sterimol/B1: 2.53015  Sterimol/B2: 3.13581  Sterimol/B3: 4.6839
  Sterimol/B4: 6.96104  Sterimol/L: 17.8347 
 
 Surface and Volume Properties
  Accessible surface: 626.689  Positive charged surface: 452.093  Negative charged surface: 174.596  Volume: 339.375
  Hydrophobic surface: 547.008  Hydrophilic surface: 79.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00595374
CHEMBRIDGE-ZINC00203292